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Study of the Electronic and Structural Properties of Graphene and Hexagonal Boron Nitride Trilayers

S.S. Coutinho, D.L. Azevedo, D.S. Galv√£o
State University of Campinas-UNICAMP, BR

Keywords: layers, graphene, DFT

Abstract:

In this work we report an ab initio (within the formalism of density functional theory (DFT))study of structural and electronic properties of some of these stacked configurations. Such properties were investigated using the ab initio DMOL3 code. We observe that an applied external electric field can alter the electronic and structural properties of these systems. With the same value of the applied electric field the band gap values can be increased or decreased,depending on the layer stacking sequences. Strong geometrical deformations and apparent significant capacitor-like effects were observed. It has been demonstrated that a h-BN sheet may produce strong deformations due of the confined charges on a plane. In summary our results show that the application of an external electric field perpendicular to the few stacked layers can effectively be used to modulate their inter-layer distances and/or their band gap values depending on the stacking sequence.
 
 
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